Structure of PDB 5shy Chain A Binding Site BS02

Receptor Information
>5shy Chain A (length=314) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELE
KLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGL
LIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLE
GHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNL
NNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKL
GIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACR
DNLSQWEKVIRGEE
Ligand information
Ligand IDJJR
InChIInChI=1S/C18H15N5OS/c1-11-21-16(10-25-11)23-18-17-14(5-4-13(9-24)22-17)15(8-20-18)12-3-2-6-19-7-12/h2-8,10,24H,9H2,1H3,(H,20,23)
InChIKeyBBZLVHAGWDSQFM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Cc1nc(Nc2ncc(c3cccnc3)c3ccc(CO)nc23)cs1
OpenEye OEToolkits 2.0.7Cc1nc(cs1)Nc2c3c(ccc(n3)CO)c(cn2)c4cccnc4
CACTVS 3.385Cc1scc(Nc2ncc(c3cccnc3)c4ccc(CO)nc24)n1
FormulaC18 H15 N5 O S
Name{8-[(2-methyl-1,3-thiazol-4-yl)amino]-5-(pyridin-3-yl)-1,7-naphthyridin-2-yl}methanol
ChEMBL
DrugBank
ZINC
PDB chain5shy Chain A Residue 807 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5shy Crystal Structure of a human phosphodiesterase 10 complex
Resolution2.3 Å
Binding residue
(original residue number in PDB)		L675 S677 V678 Y693 F696 M713 Q726 F729
Binding residue
(residue number reindexed from 1)		L219 S221 V222 Y237 F240 M257 Q270 F273
Annotation score1
Enzymatic activity
Enzyme Commision number 3.1.4.17: 3',5'-cyclic-nucleotide phosphodiesterase.
Gene Ontology
Molecular Function
GO:0004114 3',5'-cyclic-nucleotide phosphodiesterase activity
GO:0008081 phosphoric diester hydrolase activity
Biological Process
GO:0007165 signal transduction

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5shy, PDBe:5shy, PDBj:5shy
PDBsum5shy
PubMed
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

[Back to BioLiP]